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13639-54-8 molecular structure
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(ethoxymethanethioyl)sulfanyl]oxan-2-yl]methyl acetate

ChemBase ID: 178209
Molecular Formular: C17H24O10S2
Molecular Mass: 452.49646
Monoisotopic Mass: 452.08108897
SMILES and InChIs

SMILES:
O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)SC(=S)OCC
Canonical SMILES:
CCOC(=S)S[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C17H24O10S2/c1-6-22-17(28)29-16-15(26-11(5)21)14(25-10(4)20)13(24-9(3)19)12(27-16)7-23-8(2)18/h12-16H,6-7H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
InChIKey:
GYORARISFGRNMU-LJIZCISZSA-N

Cite this record

CBID:178209 http://www.chembase.cn/molecule-178209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(ethoxymethanethioyl)sulfanyl]oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(ethoxymethanethioyl)sulfanyl]oxan-2-yl]methyl acetate
Synonyms
1-Thio-β-D-glucopyranose 2,3,4,6-Tetraacetate 1-(O-Ethyl Dithiocarbonate)
Dithio-carbonic Acid O-Ethyl S-β-D-Glucopyranosyl Ester
NSC 66060
2,3,4,6-Tetra-O-acetyl-β-D-glucopyranosyl Ethylxanthate
CAS Number
13639-54-8
PubChem SID
164234119
PubChem CID
5481351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T280300 external link Add to cart
PubChem 5481351 external link
Data Source Data ID Price
TRC
T280300 external link Add to cart Please log in.
Data Source Data ID
PubChem 5481351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5056472  LogD (pH = 7.4) 1.5056472 
Log P 1.5056472  Molar Refractivity 102.5807 cm3
Polarizability 42.557297 Å3 Polar Surface Area 123.66 Å2
Rotatable Bonds 13  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
88-89°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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